diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate

C30H42O4 — CID 54419166

IUPACdiethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(C)c1cc(C)c(C)c(C)c1-c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C30H42O4/c1-13-33-28(31)30(12,29(32)34-14-2)24(11)25-15-16(3)17(4)21(8)27(25)26-22(9)19(6)18(5)20(7)23(26)10/h15,24H,13-14H2,1-12H3
InChIKeyVZOSETZUXSRAJO-UHFFFAOYSA-N
MW466.66 g/mol
LogP7.06
Rot. Bonds7

About diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate

diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate (PubChem CID 54419166) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate
PubChem CID54419166
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Namediethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C(C)c1cc(C)c(C)c(C)c1-c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C30H42O4/c1-13-33-28(31)30(12,29(32)34-14-2)24(11)25-15-16(3)17(4)21(8)27(25)26-22(9)19(6)18(5)20(7)23(26)10/h15,24H,13-14H2,1-12H3
InChIKeyVZOSETZUXSRAJO-UHFFFAOYSA-N
XLogP7.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]butanoic acid
CID 20660353
ethyl 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoate
CID 3055451
diethyl 2-(1-methoxypropyl)-2-methylpropanedioate
CID 131855392
ethyl 2-[(2R)-butan-2-yl]sulfanyl-2-methylpropanoate
CID 59267905
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-(propan-2-ylamino)-2-(2,4,6-trimethylphenyl)propanoate
CID 60787163
ethyl 2-ethyl-2-hydroxy-3-(2-methylphenyl)butanoate
CID 79298581
ethyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117358770
2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid
CID 143834150
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate (CID 54419166) is diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate is CCOC(=O)C(C)(C(=O)OCC)C(C)c1cc(C)c(C)c(C)c1-c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate?
The InChIKey is VZOSETZUXSRAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-13-33-28(31)30(12,29(32)34-14-2)24(11)25-15-16(3)17(4)21(8)27(25)26-22(9)19(6)18(5)20(7)23(26)10/h15,24H,13-14H2,1-12H3.
What are the key properties of diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate?
diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate has a molecular weight of 466.66 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[1-[3,4,5-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)phenyl]ethyl]propanedioate is sourced from PubChem (CID 54419166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).